benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate

C19H27N3O3 — CID 96552706

IUPACbenzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C[C@@H]1CCN(C(=O)OCc2ccccc2)C1)C1CC1
InChIInChI=1S/C19H27N3O3/c1-14(20)18(23)22(17-7-8-17)12-16-9-10-21(11-16)19(24)25-13-15-5-3-2-4-6-15/h2-6,14,16-17H,7-13,20H2,1H3/t14-,16+/m0/s1
InChIKeyYIFNTHKOAWQHBC-GOEBONIOSA-N
MW345.44 g/mol
LogP1.98
Rot. Bonds6

About benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate

benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 96552706) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID96552706
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namebenzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C[C@@H]1CCN(C(=O)OCc2ccccc2)C1)C1CC1
InChIInChI=1S/C19H27N3O3/c1-14(20)18(23)22(17-7-8-17)12-16-9-10-21(11-16)19(24)25-13-15-5-3-2-4-6-15/h2-6,14,16-17H,7-13,20H2,1H3/t14-,16+/m0/s1
InChIKeyYIFNTHKOAWQHBC-GOEBONIOSA-N
XLogP1.98
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 77143799
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564376
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96554022
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate (CID 96552706) is benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate is C[C@H](N)C(=O)N(C[C@@H]1CCN(C(=O)OCc2ccccc2)C1)C1CC1.
What is the InChIKey of benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YIFNTHKOAWQHBC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(20)18(23)22(17-7-8-17)12-16-9-10-21(11-16)19(24)25-13-15-5-3-2-4-6-15/h2-6,14,16-17H,7-13,20H2,1H3/t14-,16+/m0/s1.
What are the key properties of benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96552706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).